Beta-dimorphecolic acid, (+-)-

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Basic information

CAS: 115185-06-3
Standard SMILES: CCCCC/C=C/C=C/C(O)CCCCCCCC(=O)O
InChIKey: NPDSHTNEKLQQIJ-SIGMCMEVSA-N
Molecular formula: C18H32O3
Average molar mass: 296.4 g/mol
Monoisotopic mass: 296.23514488

Overview

9-hydroxy-10E,12E-octadecadienoic acid has been reported in Hippophae rhamnoides with data available.

Names & identifiers

Preferred name: Beta-dimorphecolic acid, (+-)-
IUPAC: (10E,12E)-9-hydroxyoctadeca-10,12-dienoic acid

Names & synonyms

9-(E,E)-HodeZCJ7V6WHP49-Hydroxy-10(E),12(E)-octadecadienoic acid(10E,12E)-9-Hydroxy-10,12-octadecadienoic acid115185-06-310,12-Octadecadienoic acid, 9-hydroxy-, (10E,12E)-RefChem:199830Beta-dimorphecolic acid, (+-)-(+-)-BETA-DIMORPHECOLIC ACID(+-)-.BETA.-DIMORPHECOLIC ACID.BETA.-DIMORPHECOLIC ACID, (+-)-Dimorphecolic acid

Show more names

(10E,12E)-9-hydroxyoctadeca-10,12-dienoic acidUNII-ZCJ7V6WHP49-hydroxy-10E,12E-octadecadienoic acid(+/-)-beta-Dimorphecolic acid(+/-)9-HODEbeta-Dimorphecolic acid, (+/-)-9-hydroxy-trans-10,trans-12-octadecadienoic acidCompound NP-020521

Database identifiers

CAS: 115185-06-3、15514-85-9
PubChem CID: 5282945
ChEMBL: CHEMBL457771
UNII: ZCJ7V6WHP4
Nikkaji: J355.517H、J360.975H

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 14
Heavy atoms: 21
Formal charge: 0
Complexity: 295

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]

Related reactions

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Compound notes

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